Crystallography Open Database

Information card for entry 1543595

Preview

Coordinates	1543595.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H40 Br2 Fe O26 S2
Calculated formula	C34 H40 Br2 Fe O26 S2
SMILES	Brc1c(O)c(OC)c(O)c2c1OC=C(C2=O)c1cc(S(=O)(=O)[O-])c(OC)cc1.Brc1c(O)c(OC)c(O)c2c1OC=C(C2=O)c1cc(S(=O)(=O)[O-])c(OC)cc1.[Fe]([OH2])([OH2])([OH2])([OH2])([OH2])[OH2].O.O
Title of publication	Non-covalent interactions promoting assembly of 8-bromo-irisolidone-3'-sulfonate and metal(II) (M = copper, zinc, ferrum, nickel, magnesium, cadmium)
Authors of publication	Juan Shi; Yan-Chang Wang; Qiu-Ya Wang; Zun-Ting Zhang
Journal of publication	Inorganica Chimica Acta
Year of publication	2014
Pages of publication	259 - 264
a	8.2811 ± 0.0013 Å
b	8.6908 ± 0.0014 Å
c	15.713 ± 0.003 Å
α	95.845 ± 0.002°
β	104.157 ± 0.001°
γ	104.386 ± 0.002°
Cell volume	1046.1 ± 0.3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0699
Residual factor for significantly intense reflections	0.0471
Weighted residual factors for significantly intense reflections	0.1047
Weighted residual factors for all reflections included in the refinement	0.1186
Goodness-of-fit parameter for all reflections included in the refinement	1.051
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
211137 (current)	2018-09-24	cif/ Removing DOI prefixes from 127 CIF files using cif_fix_values r6433.	1543595.cif
184122	2016-07-01	cif/ Adding structures of 1543595 via cif-deposit CGI script.	1543595.cif